(2R,3R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide

C26H25F3N6O4 — CID 118732183

IUPAC(2R,3R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCc1nc([C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)no1
InChIInChI=1S/C26H25F3N6O4/c1-14-31-22(34-39-14)19(21(30)36)17(12-13-26(27,28)29)24(37)33-23-25(38)35(2)18-11-7-6-10-16(18)20(32-23)15-8-4-3-5-9-15/h3-11,17,19,23H,12-13H2,1-2H3,(H2,30,36)(H,33,37)/t17-,19+,23-/m1/s1
InChIKeyWGYNBTCNYOMMNG-HFJQGTKSSA-N
MW542.52 g/mol
LogP2.86
Rot. Bonds8

About (2R,3R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide

(2R,3R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (PubChem CID 118732183) has the molecular formula C26H25F3N6O4 and a molecular weight of 542.52 g/mol. Its IUPAC name is (2R,3R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide.

Molecular Properties

Compound Name(2R,3R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
PubChem CID118732183
Molecular FormulaC26H25F3N6O4
Molecular Weight542.52 g/mol
Exact Mass542.19
IUPAC Name(2R,3R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide
SMILESCc1nc([C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)no1
InChIInChI=1S/C26H25F3N6O4/c1-14-31-22(34-39-14)19(21(30)36)17(12-13-26(27,28)29)24(37)33-23-25(38)35(2)18-11-7-6-10-16(18)20(32-23)15-8-4-3-5-9-15/h3-11,17,19,23H,12-13H2,1-2H3,(H2,30,36)(H,33,37)/t17-,19+,23-/m1/s1
InChIKeyWGYNBTCNYOMMNG-HFJQGTKSSA-N
XLogP2.86
TPSA143.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,3R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The IUPAC name of (2R,3R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide (CID 118732183) is (2R,3R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide.
What is the SMILES notation for (2R,3R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The canonical SMILES for (2R,3R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is Cc1nc([C@H](C(N)=O)[C@@H](CCC(F)(F)F)C(=O)N[C@H]2N=C(c3ccccc3)c3ccccc3N(C)C2=O)no1.
What is the InChIKey of (2R,3R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
The InChIKey is WGYNBTCNYOMMNG-HFJQGTKSSA-N. The full InChI is InChI=1S/C26H25F3N6O4/c1-14-31-22(34-39-14)19(21(30)36)17(12-13-26(27,28)29)24(37)33-23-25(38)35(2)18-11-7-6-10-16(18)20(32-23)15-8-4-3-5-9-15/h3-11,17,19,23H,12-13H2,1-2H3,(H2,30,36)(H,33,37)/t17-,19+,23-/m1/s1.
What are the key properties of (2R,3R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide?
(2R,3R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide has a molecular weight of 542.52 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N'-[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]-3-(3,3,3-trifluoropropyl)butanediamide is sourced from PubChem (CID 118732183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).